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 3ee3_1_B 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 0.000 174.929 174.900 0.049 0.000 0.946 0 G CA 0.000 45.120 45.100 0.034 0.000 0.502 1 L N 1.346 122.598 121.223 0.048 0.000 2.562 1 L HA 0.297 4.637 4.340 -0.000 0.000 0.271 1 L C 0.790 177.700 176.870 0.068 0.000 1.167 1 L CA 0.859 55.738 54.840 0.065 0.000 0.917 1 L CB 0.471 42.562 42.059 0.053 0.000 1.187 1 L HN 0.486 nan 8.230 nan 0.000 0.482 2 Q N 3.596 123.448 119.800 0.087 0.000 2.240 2 Q HA 0.651 4.991 4.340 -0.000 0.000 0.260 2 Q C -0.537 175.509 176.000 0.078 0.000 1.018 2 Q CA -0.972 54.873 55.803 0.070 0.000 0.898 2 Q CB 2.114 30.887 28.738 0.058 0.000 1.301 2 Q HN 0.473 nan 8.270 nan 0.000 0.469 3 R N -0.232 120.303 120.500 0.059 0.000 2.803 3 R HA 0.658 4.998 4.340 -0.000 0.000 0.276 3 R C -0.956 175.374 176.300 0.051 0.000 0.978 3 R CA -0.491 55.645 56.100 0.060 0.000 0.939 3 R CB 2.302 32.630 30.300 0.046 0.000 1.179 3 R HN 0.479 nan 8.270 nan 0.000 0.472 4 T N 1.188 115.778 114.554 0.060 0.000 2.894 4 T HA 0.437 4.787 4.350 -0.000 0.000 0.309 4 T C -1.722 173.038 174.700 0.098 0.000 1.208 4 T CA -0.635 61.499 62.100 0.057 0.000 1.016 4 T CB 1.403 70.269 68.868 -0.005 0.000 1.192 4 T HN 0.373 nan 8.240 nan 0.000 0.491 5 L N 4.130 125.425 121.223 0.121 0.000 2.307 5 L HA 0.853 5.193 4.340 -0.000 0.000 0.284 5 L C -1.111 175.852 176.870 0.155 0.000 1.023 5 L CA -0.454 54.494 54.840 0.179 0.000 0.810 5 L CB 1.231 43.464 42.059 0.289 0.000 1.231 5 L HN 0.453 nan 8.230 nan 0.000 0.423 6 V N 6.125 126.129 119.914 0.149 0.000 2.555 6 V HA 0.462 4.582 4.120 -0.000 0.000 0.302 6 V C -0.258 175.881 176.094 0.075 0.000 1.038 6 V CA -0.556 61.824 62.300 0.133 0.000 0.887 6 V CB 1.925 33.887 31.823 0.232 0.000 0.991 6 V HN 0.580 nan 8.190 nan 0.000 0.434 7 L N 5.337 126.604 121.223 0.073 0.000 2.322 7 L HA 0.576 4.916 4.340 -0.000 0.000 0.281 7 L C -0.832 176.062 176.870 0.040 0.000 1.014 7 L CA -0.698 54.111 54.840 -0.052 0.000 0.815 7 L CB 1.863 43.789 42.059 -0.221 0.000 1.247 7 L HN 0.381 nan 8.230 nan 0.000 0.421 8 I N 3.545 124.153 120.570 0.063 0.000 2.304 8 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 8 I C 0.365 176.592 176.117 0.184 0.000 1.018 8 I CA -0.430 60.941 61.300 0.118 0.000 1.260 8 I CB 0.984 39.052 38.000 0.114 0.000 1.390 8 I HN 0.579 nan 8.210 nan 0.000 0.475 9 K N 7.448 127.937 120.400 0.148 0.000 2.090 9 K HA 0.325 4.644 4.320 -0.000 0.000 0.250 9 K C -1.586 175.129 176.600 0.192 0.000 1.004 9 K CA -1.400 54.940 56.287 0.088 0.000 0.919 9 K CB 0.484 33.043 32.500 0.098 0.000 1.045 9 K HN 0.172 nan 8.250 nan 0.000 0.471 10 P HA -0.193 nan 4.420 nan 0.000 0.221 10 P C 0.418 177.890 177.300 0.288 0.000 1.145 10 P CA 1.239 64.383 63.100 0.074 0.000 0.795 10 P CB 0.053 31.613 31.700 -0.233 0.000 0.775 11 D N -0.210 120.402 120.400 0.354 0.000 2.219 11 D HA -0.102 4.538 4.640 -0.000 0.000 0.205 11 D C 1.736 178.161 176.300 0.209 0.000 0.970 11 D CA 1.179 55.368 54.000 0.316 0.000 0.851 11 D CB -1.011 39.978 40.800 0.315 0.000 0.943 11 D HN 0.109 nan 8.370 nan 0.000 0.488 12 A N 0.093 123.026 122.820 0.188 0.000 1.933 12 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 12 A C 1.967 179.526 177.584 -0.042 0.000 1.175 12 A CA 0.852 52.904 52.037 0.025 0.000 0.628 12 A CB -0.947 18.004 19.000 -0.082 0.000 0.814 12 A HN 0.198 nan 8.150 nan 0.000 0.444 13 F N -0.360 119.634 119.950 0.073 0.000 2.187 13 F HA -0.035 4.492 4.527 -0.000 0.000 0.295 13 F C 2.473 178.311 175.800 0.064 0.000 1.091 13 F CA 1.361 59.405 58.000 0.074 0.000 1.308 13 F CB -0.227 38.829 39.000 0.092 0.000 1.030 13 F HN 0.189 nan 8.300 nan 0.000 0.487 14 E N 0.717 121.077 120.200 0.267 0.000 2.077 14 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 14 E C 2.011 178.676 176.600 0.108 0.000 0.989 14 E CA 1.161 57.662 56.400 0.168 0.000 0.800 14 E CB -0.068 29.727 29.700 0.158 0.000 0.746 14 E HN 0.374 nan 8.360 nan 0.000 0.452 15 R N -0.396 120.158 120.500 0.090 0.000 2.310 15 R HA 0.103 4.443 4.340 -0.000 0.000 0.202 15 R C 0.405 176.718 176.300 0.023 0.000 0.933 15 R CA 0.424 56.554 56.100 0.049 0.000 1.054 15 R CB 0.332 30.657 30.300 0.041 0.000 0.985 15 R HN -0.074 nan 8.270 nan 0.000 0.489 16 S N 0.506 116.214 115.700 0.014 0.000 3.706 16 S HA -0.126 4.343 4.470 -0.000 0.000 0.363 16 S C 0.331 174.901 174.600 -0.050 0.000 0.999 16 S CA 0.391 58.577 58.200 -0.024 0.000 1.143 16 S CB -1.365 61.833 63.200 -0.003 0.000 0.902 16 S HN 0.384 nan 8.310 nan 0.000 0.476 17 L N -0.423 120.756 121.223 -0.075 0.000 2.857 17 L HA 0.166 4.506 4.340 -0.000 0.000 0.249 17 L C 1.854 178.658 176.870 -0.111 0.000 1.172 17 L CA -0.084 54.714 54.840 -0.069 0.000 0.980 17 L CB 0.259 42.296 42.059 -0.036 0.000 1.299 17 L HN 0.333 nan 8.230 nan 0.000 0.535 18 V N 0.678 120.471 119.914 -0.203 0.000 2.231 18 V HA -0.356 3.764 4.120 -0.000 0.000 0.248 18 V C 2.736 178.757 176.094 -0.122 0.000 1.054 18 V CA 2.338 64.486 62.300 -0.254 0.000 1.015 18 V CB -0.797 30.757 31.823 -0.449 0.000 0.638 18 V HN 0.569 nan 8.190 nan 0.000 0.444 19 A N -0.181 122.584 122.820 -0.093 0.000 1.898 19 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 19 A C 2.184 179.751 177.584 -0.029 0.000 1.181 19 A CA 1.892 53.901 52.037 -0.046 0.000 0.620 19 A CB -0.586 18.390 19.000 -0.040 0.000 0.819 19 A HN 0.584 nan 8.150 nan 0.000 0.442 20 E N 0.494 120.673 120.200 -0.035 0.000 2.086 20 E HA -0.225 4.125 4.350 -0.000 0.000 0.200 20 E C 1.619 178.209 176.600 -0.017 0.000 1.012 20 E CA 2.124 58.510 56.400 -0.023 0.000 0.812 20 E CB -0.442 29.243 29.700 -0.025 0.000 0.743 20 E HN 0.657 nan 8.360 nan 0.000 0.453 21 I N -0.493 120.064 120.570 -0.022 0.000 2.193 21 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 21 I C 2.614 178.736 176.117 0.007 0.000 1.084 21 I CA 1.251 62.545 61.300 -0.010 0.000 1.365 21 I CB -0.287 37.707 38.000 -0.009 0.000 1.064 21 I HN 0.169 nan 8.210 nan 0.000 0.410 22 M N 0.440 120.055 119.600 0.027 0.000 2.149 22 M HA -0.150 4.329 4.480 -0.000 0.000 0.261 22 M C 2.363 178.692 176.300 0.048 0.000 1.064 22 M CA 2.046 57.393 55.300 0.077 0.000 1.102 22 M CB -0.892 31.763 32.600 0.093 0.000 1.369 22 M HN 0.407 nan 8.290 nan 0.000 0.408 23 G N 0.073 108.886 108.800 0.022 0.000 2.450 23 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 23 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 23 G C 1.634 176.536 174.900 0.003 0.000 1.130 23 G CA 0.730 45.838 45.100 0.012 0.000 0.760 23 G HN 0.407 nan 8.290 nan 0.000 0.557 24 R N -0.467 120.029 120.500 -0.006 0.000 2.148 24 R HA 0.181 4.521 4.340 -0.000 0.000 0.223 24 R C 2.431 178.720 176.300 -0.018 0.000 1.088 24 R CA 0.578 56.671 56.100 -0.011 0.000 0.985 24 R CB -0.181 30.110 30.300 -0.015 0.000 0.880 24 R HN 0.403 nan 8.270 nan 0.000 0.451 25 I N 0.107 120.645 120.570 -0.054 0.000 2.333 25 I HA -0.181 3.989 4.170 -0.000 0.000 0.246 25 I C 2.436 178.536 176.117 -0.027 0.000 1.106 25 I CA 0.989 62.218 61.300 -0.119 0.000 1.411 25 I CB -0.195 37.550 38.000 -0.425 0.000 1.082 25 I HN 0.193 nan 8.210 nan 0.000 0.420 26 E N 1.719 121.915 120.200 -0.006 0.000 2.058 26 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 26 E C 2.066 178.671 176.600 0.008 0.000 0.997 26 E CA 1.444 57.865 56.400 0.035 0.000 0.801 26 E CB 0.095 29.826 29.700 0.050 0.000 0.746 26 E HN 0.332 nan 8.360 nan 0.000 0.450 27 K N 0.135 120.536 120.400 0.002 0.000 2.280 27 K HA -0.155 4.165 4.320 -0.000 0.000 0.202 27 K C 1.902 178.486 176.600 -0.028 0.000 1.047 27 K CA 0.966 57.245 56.287 -0.012 0.000 0.942 27 K CB -0.034 32.462 32.500 -0.007 0.000 0.739 27 K HN -0.031 nan 8.250 nan 0.000 0.457 28 K N 0.946 121.339 120.400 -0.012 0.000 2.458 28 K HA -0.005 4.315 4.320 -0.000 0.000 0.194 28 K C -0.030 176.412 176.600 -0.263 0.000 1.024 28 K CA 0.215 56.472 56.287 -0.050 0.000 1.108 28 K CB -0.064 32.493 32.500 0.096 0.000 0.846 28 K HN 0.123 nan 8.250 nan 0.000 0.518 29 N N -0.590 117.985 118.700 -0.208 0.000 2.869 29 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 29 N C -1.205 174.063 175.510 -0.403 0.000 1.104 29 N CA -0.116 52.770 53.050 -0.273 0.000 0.760 29 N CB -0.953 37.366 38.487 -0.280 0.000 1.108 29 N HN 0.055 nan 8.380 nan 0.000 0.555 30 F N 1.275 121.191 119.950 -0.057 0.000 2.379 30 F HA 0.442 4.969 4.527 -0.000 0.000 0.332 30 F C 0.971 176.816 175.800 0.075 0.000 1.096 30 F CA -0.091 57.888 58.000 -0.035 0.000 1.105 30 F CB 0.871 39.769 39.000 -0.170 0.000 1.189 30 F HN -0.249 nan 8.300 nan 0.000 0.515 31 K N 3.168 123.778 120.400 0.350 0.000 2.203 31 K HA 0.485 4.805 4.320 -0.000 0.000 0.251 31 K C -0.622 176.170 176.600 0.320 0.000 0.944 31 K CA -0.622 55.827 56.287 0.269 0.000 0.829 31 K CB 2.341 34.921 32.500 0.134 0.000 1.125 31 K HN 0.563 nan 8.250 nan 0.000 0.430 32 I N 2.797 123.467 120.570 0.166 0.000 2.421 32 I HA -0.058 4.112 4.170 -0.000 0.000 0.291 32 I C 1.549 177.618 176.117 -0.080 0.000 1.089 32 I CA -0.176 61.085 61.300 -0.066 0.000 1.354 32 I CB 0.652 38.599 38.000 -0.088 0.000 1.413 32 I HN 0.291 nan 8.210 nan 0.000 0.513 33 V N 4.837 124.671 119.914 -0.134 0.000 2.302 33 V HA -0.069 4.051 4.120 -0.000 0.000 0.243 33 V C 0.901 176.863 176.094 -0.220 0.000 1.036 33 V CA 1.401 63.617 62.300 -0.139 0.000 1.020 33 V CB -0.078 31.670 31.823 -0.125 0.000 0.657 33 V HN 0.897 nan 8.190 nan 0.000 0.453 34 S N -0.864 114.611 115.700 -0.374 0.000 2.607 34 S HA 0.773 5.243 4.470 -0.000 0.000 0.273 34 S C -0.888 173.444 174.600 -0.446 0.000 1.148 34 S CA -0.686 57.242 58.200 -0.454 0.000 0.833 34 S CB 2.573 65.376 63.200 -0.663 0.000 1.130 34 S HN 0.300 nan 8.310 nan 0.000 0.470 35 M N 1.394 120.927 119.600 -0.112 0.000 2.294 35 M HA 0.555 5.035 4.480 -0.000 0.000 0.280 35 M C -2.383 174.082 176.300 0.275 0.000 1.085 35 M CA -0.245 55.145 55.300 0.150 0.000 0.969 35 M CB 1.793 34.397 32.600 0.006 0.000 1.770 35 M HN 0.843 nan 8.290 nan 0.000 0.485 36 K N 4.000 124.574 120.400 0.291 0.000 2.427 36 K HA 0.473 4.793 4.320 -0.000 0.000 0.252 36 K C -2.156 174.357 176.600 -0.145 0.000 0.931 36 K CA -0.577 55.671 56.287 -0.066 0.000 0.793 36 K CB 2.006 34.251 32.500 -0.425 0.000 1.211 36 K HN 0.733 nan 8.250 nan 0.000 0.426 37 F N 4.398 124.188 119.950 -0.267 0.000 2.405 37 F HA 0.420 4.947 4.527 -0.000 0.000 0.355 37 F C -1.375 174.264 175.800 -0.268 0.000 1.121 37 F CA -0.611 57.301 58.000 -0.145 0.000 1.112 37 F CB 0.543 39.533 39.000 -0.017 0.000 1.126 37 F HN 0.412 nan 8.300 nan 0.000 0.481 38 W N 5.632 126.496 121.300 -0.726 0.000 2.278 38 W HA 0.341 5.001 4.660 -0.000 0.000 0.317 38 W C 1.247 177.123 176.519 -1.071 0.000 1.030 38 W CA -0.700 56.231 57.345 -0.690 0.000 1.334 38 W CB 1.009 30.264 29.460 -0.341 0.000 1.215 38 W HN 0.660 nan 8.180 nan 0.000 0.405 39 S N 1.467 116.674 115.700 -0.821 0.000 2.419 39 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 39 S C 0.615 175.038 174.600 -0.295 0.000 1.019 39 S CA 0.986 58.865 58.200 -0.536 0.000 0.982 39 S CB 0.036 63.163 63.200 -0.122 0.000 0.789 39 S HN 0.502 nan 8.310 nan 0.000 0.490 40 K N 0.353 120.640 120.400 -0.188 0.000 2.616 40 K HA 0.548 4.868 4.320 -0.000 0.000 0.255 40 K C -1.219 175.328 176.600 -0.088 0.000 0.995 40 K CA -0.373 55.827 56.287 -0.146 0.000 0.860 40 K CB 1.574 34.012 32.500 -0.104 0.000 1.264 40 K HN 0.214 nan 8.250 nan 0.000 0.451 41 A N 5.009 127.732 122.820 -0.163 0.000 2.488 41 A HA 0.319 4.639 4.320 -0.000 0.000 0.249 41 A C -2.250 175.208 177.584 -0.211 0.000 1.083 41 A CA -0.877 50.997 52.037 -0.271 0.000 0.768 41 A CB -0.416 18.341 19.000 -0.405 0.000 1.017 41 A HN 0.480 nan 8.150 nan 0.000 0.496 42 P HA 0.021 nan 4.420 nan 0.000 0.262 42 P C 0.884 178.065 177.300 -0.199 0.000 1.182 42 P CA 0.033 63.036 63.100 -0.161 0.000 0.761 42 P CB 0.410 32.025 31.700 -0.142 0.000 0.795 43 R N 4.060 124.478 120.500 -0.138 0.000 2.127 43 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 43 R C 1.803 178.030 176.300 -0.122 0.000 1.134 43 R CA 1.708 57.735 56.100 -0.123 0.000 0.975 43 R CB -0.249 30.000 30.300 -0.085 0.000 0.865 43 R HN 0.607 nan 8.270 nan 0.000 0.447 44 N N 0.356 118.980 118.700 -0.127 0.000 2.120 44 N HA -0.193 4.547 4.740 -0.000 0.000 0.188 44 N C 1.666 177.058 175.510 -0.196 0.000 1.024 44 N CA 0.994 53.971 53.050 -0.121 0.000 0.852 44 N CB -0.339 38.087 38.487 -0.102 0.000 1.003 44 N HN 0.090 nan 8.380 nan 0.000 0.424 45 L N 1.542 122.565 121.223 -0.333 0.000 2.012 45 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 45 L C 2.571 179.140 176.870 -0.503 0.000 1.073 45 L CA 1.071 55.547 54.840 -0.608 0.000 0.748 45 L CB -0.939 40.540 42.059 -0.967 0.000 0.891 45 L HN 0.166 nan 8.230 nan 0.000 0.431 46 I N -0.456 119.954 120.570 -0.268 0.000 2.127 46 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 46 I C 2.514 178.674 176.117 0.071 0.000 1.075 46 I CA 1.349 62.635 61.300 -0.024 0.000 1.334 46 I CB -1.220 36.756 38.000 -0.040 0.000 1.040 46 I HN 0.382 nan 8.210 nan 0.000 0.405 47 E N 0.225 120.442 120.200 0.029 0.000 2.058 47 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 47 E C 2.284 179.013 176.600 0.216 0.000 0.997 47 E CA 1.297 57.806 56.400 0.181 0.000 0.801 47 E CB -0.051 29.747 29.700 0.164 0.000 0.746 47 E HN 0.474 nan 8.360 nan 0.000 0.450 48 Q N -0.474 119.349 119.800 0.039 0.000 2.002 48 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 48 Q C 2.183 178.177 176.000 -0.009 0.000 0.988 48 Q CA 1.951 57.739 55.803 -0.026 0.000 0.843 48 Q CB -0.375 28.270 28.738 -0.155 0.000 0.908 48 Q HN 0.480 nan 8.270 nan 0.000 0.420 49 H N -0.942 118.040 119.070 -0.146 0.000 2.321 49 H HA -0.201 4.355 4.556 -0.000 0.000 0.295 49 H C 1.151 176.384 175.328 -0.158 0.000 1.102 49 H CA 2.024 57.980 56.048 -0.154 0.000 1.266 49 H CB -0.036 29.680 29.762 -0.078 0.000 1.363 49 H HN 0.275 nan 8.280 nan 0.000 0.492 50 Y N 0.105 120.615 120.300 0.350 0.000 2.457 50 Y HA 0.038 4.588 4.550 -0.000 0.000 0.263 50 Y C 2.174 178.340 175.900 0.444 0.000 1.164 50 Y CA 0.185 58.552 58.100 0.444 0.000 1.274 50 Y CB 0.271 38.966 38.460 0.393 0.000 1.097 50 Y HN 0.157 nan 8.280 nan 0.000 0.523 51 K N 1.243 121.873 120.400 0.382 0.000 2.635 51 K HA -0.450 3.870 4.320 -0.000 0.000 0.203 51 K C 1.504 178.131 176.600 0.045 0.000 0.873 51 K CA 2.652 59.027 56.287 0.147 0.000 0.919 51 K CB -0.428 32.096 32.500 0.039 0.000 1.309 51 K HN 0.460 nan 8.250 nan 0.000 0.542 52 E N -0.986 119.228 120.200 0.023 0.000 2.502 52 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 52 E C 0.580 177.050 176.600 -0.216 0.000 1.062 52 E CA 0.168 56.492 56.400 -0.126 0.000 0.867 52 E CB 0.207 29.804 29.700 -0.171 0.000 0.888 52 E HN 0.441 nan 8.360 nan 0.000 0.510 53 H N -1.218 117.958 119.070 0.177 0.000 2.505 53 H HA 0.105 4.661 4.556 -0.000 0.000 0.286 53 H C 1.705 177.018 175.328 -0.025 0.000 1.072 53 H CA 0.676 56.833 56.048 0.181 0.000 1.141 53 H CB 0.741 30.760 29.762 0.428 0.000 1.550 53 H HN 0.180 nan 8.280 nan 0.000 0.547 54 S N 0.260 115.773 115.700 -0.312 0.000 2.474 54 S HA -0.098 4.372 4.470 -0.000 0.000 0.235 54 S C 1.308 175.553 174.600 -0.592 0.000 0.997 54 S CA 0.817 58.375 58.200 -1.070 0.000 0.949 54 S CB 0.109 62.716 63.200 -0.989 0.000 0.766 54 S HN 0.150 nan 8.310 nan 0.000 0.517 55 E N 1.186 121.207 120.200 -0.298 0.000 2.437 55 E HA 0.245 4.595 4.350 -0.000 0.000 0.195 55 E C -0.177 176.324 176.600 -0.164 0.000 1.029 55 E CA -0.136 56.145 56.400 -0.197 0.000 0.948 55 E CB 0.288 29.904 29.700 -0.141 0.000 1.082 55 E HN 0.532 nan 8.360 nan 0.000 0.456 56 Q N -0.816 118.851 119.800 -0.223 0.000 2.248 56 Q HA 0.255 4.595 4.340 -0.000 0.000 0.263 56 Q C 1.018 176.843 176.000 -0.291 0.000 1.007 56 Q CA -0.212 55.380 55.803 -0.352 0.000 0.877 56 Q CB 1.521 29.756 28.738 -0.838 0.000 1.315 56 Q HN 0.122 nan 8.270 nan 0.000 0.454 57 S N -0.058 115.518 115.700 -0.206 0.000 2.447 57 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 57 S C 1.535 176.141 174.600 0.010 0.000 1.006 57 S CA 1.309 59.478 58.200 -0.051 0.000 0.957 57 S CB -0.561 62.650 63.200 0.019 0.000 0.773 57 S HN 0.693 nan 8.310 nan 0.000 0.507 58 Y N -0.598 119.741 120.300 0.066 0.000 2.523 58 Y HA 0.396 4.946 4.550 -0.000 0.000 0.279 58 Y C 1.729 177.649 175.900 0.035 0.000 1.139 58 Y CA -1.099 57.015 58.100 0.024 0.000 1.296 58 Y CB -0.894 37.552 38.460 -0.023 0.000 1.045 58 Y HN 0.171 nan 8.280 nan 0.000 0.538 59 F N 2.411 122.265 119.950 -0.161 0.000 2.063 59 F HA -0.330 4.197 4.527 -0.000 0.000 0.298 59 F C 1.956 177.764 175.800 0.013 0.000 1.109 59 F CA 2.310 60.275 58.000 -0.060 0.000 1.212 59 F CB -0.332 38.615 39.000 -0.089 0.000 0.973 59 F HN 0.065 nan 8.300 nan 0.000 0.480 60 N N 0.457 119.154 118.700 -0.004 0.000 2.216 60 N HA -0.154 4.586 4.740 -0.000 0.000 0.183 60 N C 1.442 176.896 175.510 -0.093 0.000 1.017 60 N CA 1.501 54.500 53.050 -0.086 0.000 0.861 60 N CB -0.594 37.925 38.487 0.055 0.000 0.986 60 N HN 0.397 nan 8.380 nan 0.000 0.428 61 D N 0.569 120.955 120.400 -0.022 0.000 2.117 61 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 61 D C 1.584 177.884 176.300 0.000 0.000 0.982 61 D CA 0.617 54.617 54.000 0.000 0.000 0.828 61 D CB -0.498 40.318 40.800 0.027 0.000 0.967 61 D HN 0.388 nan 8.370 nan 0.000 0.464 62 N N 0.157 118.842 118.700 -0.026 0.000 2.104 62 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 62 N C 1.674 177.139 175.510 -0.074 0.000 1.024 62 N CA 1.098 54.131 53.050 -0.029 0.000 0.853 62 N CB 0.064 38.472 38.487 -0.132 0.000 1.008 62 N HN 0.112 nan 8.380 nan 0.000 0.424 63 C N 0.749 119.917 119.300 -0.220 0.000 2.440 63 C HA -0.020 4.440 4.460 -0.000 0.000 0.278 63 C C 2.138 177.049 174.990 -0.133 0.000 1.295 63 C CA 0.175 59.058 59.018 -0.225 0.000 1.738 63 C CB -0.968 26.558 27.740 -0.358 0.000 1.987 63 C HN 0.505 nan 8.230 nan 0.000 0.492 64 D N 0.218 120.571 120.400 -0.079 0.000 2.144 64 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 64 D C 1.723 178.034 176.300 0.019 0.000 0.984 64 D CA 1.021 55.002 54.000 -0.031 0.000 0.834 64 D CB -0.536 40.261 40.800 -0.006 0.000 0.955 64 D HN 0.588 nan 8.370 nan 0.000 0.465 65 F N 1.039 120.935 119.950 -0.091 0.000 2.069 65 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 65 F C 2.148 177.904 175.800 -0.073 0.000 1.113 65 F CA 1.192 59.146 58.000 -0.076 0.000 1.214 65 F CB -0.050 38.900 39.000 -0.084 0.000 0.978 65 F HN -0.191 nan 8.300 nan 0.000 0.474 66 M N -0.139 119.179 119.600 -0.469 0.000 2.446 66 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 66 M C 1.878 177.969 176.300 -0.347 0.000 1.066 66 M CA 0.755 55.747 55.300 -0.513 0.000 1.087 66 M CB -1.072 31.364 32.600 -0.274 0.000 1.406 66 M HN 0.242 nan 8.290 nan 0.000 0.459 67 V N 0.146 119.913 119.914 -0.244 0.000 3.621 67 V HA -0.005 4.115 4.120 -0.000 0.000 0.285 67 V C 1.956 177.960 176.094 -0.150 0.000 1.346 67 V CA 0.987 63.178 62.300 -0.182 0.000 1.104 67 V CB -0.115 31.628 31.823 -0.133 0.000 0.913 67 V HN 0.538 nan 8.190 nan 0.000 0.432 68 S N -0.645 114.966 115.700 -0.149 0.000 2.489 68 S HA 0.318 4.788 4.470 -0.000 0.000 0.228 68 S C 0.916 175.466 174.600 -0.084 0.000 0.995 68 S CA 0.635 58.792 58.200 -0.072 0.000 0.934 68 S CB 0.288 63.499 63.200 0.019 0.000 0.771 68 S HN 0.713 nan 8.310 nan 0.000 0.522 69 G N 0.450 109.155 108.800 -0.158 0.000 2.634 69 G HA2 0.573 4.533 3.960 -0.000 0.000 0.309 69 G HA3 0.573 4.533 3.960 -0.000 0.000 0.309 69 G C -3.557 171.150 174.900 -0.322 0.000 1.299 69 G CA -1.295 43.697 45.100 -0.180 0.000 0.798 69 G HN 0.073 nan 8.290 nan 0.000 0.490 70 P HA 0.453 nan 4.420 nan 0.000 0.272 70 P C -0.295 176.555 177.300 -0.750 0.000 1.223 70 P CA -0.154 62.474 63.100 -0.788 0.000 0.784 70 P CB 0.909 31.938 31.700 -1.117 0.000 0.923 71 I N -1.383 118.926 120.570 -0.436 0.000 3.002 71 I HA 0.655 4.825 4.170 -0.000 0.000 0.310 71 I C -1.179 175.042 176.117 0.174 0.000 1.087 71 I CA -1.282 59.971 61.300 -0.078 0.000 1.017 71 I CB 2.135 40.033 38.000 -0.171 0.000 1.226 71 I HN 0.083 nan 8.210 nan 0.000 0.443 72 I N 2.859 123.613 120.570 0.307 0.000 2.465 72 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 72 I C -0.445 175.741 176.117 0.115 0.000 1.014 72 I CA -0.469 61.009 61.300 0.296 0.000 1.093 72 I CB 2.287 40.500 38.000 0.355 0.000 1.267 72 I HN 0.758 nan 8.210 nan 0.000 0.431 73 S N 7.029 122.811 115.700 0.137 0.000 2.451 73 S HA 0.827 5.297 4.470 -0.000 0.000 0.301 73 S C -0.646 174.133 174.600 0.298 0.000 1.116 73 S CA -0.665 57.574 58.200 0.064 0.000 1.093 73 S CB 1.235 64.403 63.200 -0.053 0.000 1.017 73 S HN 0.438 nan 8.310 nan 0.000 0.482 74 I N 1.945 122.620 120.570 0.176 0.000 2.619 74 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 74 I C -0.969 175.064 176.117 -0.140 0.000 1.100 74 I CA -1.258 60.006 61.300 -0.059 0.000 1.043 74 I CB 2.291 40.078 38.000 -0.356 0.000 1.239 74 I HN 0.367 nan 8.210 nan 0.000 0.420 75 V N 5.538 125.247 119.914 -0.342 0.000 2.439 75 V HA 0.381 4.501 4.120 -0.000 0.000 0.282 75 V C -0.858 175.045 176.094 -0.320 0.000 1.039 75 V CA -0.472 61.669 62.300 -0.264 0.000 0.913 75 V CB 0.995 32.629 31.823 -0.314 0.000 0.983 75 V HN 0.469 nan 8.190 nan 0.000 0.460 76 Y N 2.329 122.613 120.300 -0.027 0.000 2.446 76 Y HA 0.566 5.116 4.550 -0.000 0.000 0.345 76 Y C 0.184 176.104 175.900 0.033 0.000 0.984 76 Y CA -0.586 57.515 58.100 0.002 0.000 1.058 76 Y CB 2.149 40.589 38.460 -0.032 0.000 1.220 76 Y HN 0.642 nan 8.280 nan 0.000 0.455 77 E N 1.818 122.194 120.200 0.293 0.000 2.222 77 E HA 0.743 5.093 4.350 -0.000 0.000 0.267 77 E C -0.690 176.113 176.600 0.339 0.000 0.884 77 E CA -0.621 55.918 56.400 0.232 0.000 0.764 77 E CB 1.845 31.623 29.700 0.130 0.000 1.169 77 E HN 0.874 nan 8.360 nan 0.000 0.413 78 G N 1.369 110.371 108.800 0.335 0.000 2.320 78 G HA2 0.118 4.078 3.960 -0.000 0.000 0.296 78 G HA3 0.118 4.078 3.960 -0.000 0.000 0.296 78 G C -1.122 173.945 174.900 0.278 0.000 1.306 78 G CA -0.788 44.490 45.100 0.297 0.000 0.836 78 G HN 0.388 nan 8.290 nan 0.000 0.517 79 T N 1.093 115.739 114.554 0.152 0.000 2.799 79 T HA 0.389 4.739 4.350 -0.000 0.000 0.296 79 T C 0.520 175.349 174.700 0.216 0.000 0.947 79 T CA 1.502 63.678 62.100 0.126 0.000 1.141 79 T CB 0.847 69.734 68.868 0.031 0.000 0.891 79 T HN 1.055 nan 8.240 nan 0.000 0.533 80 D N 1.686 122.177 120.400 0.151 0.000 2.870 80 D HA -0.240 4.400 4.640 -0.000 0.000 0.228 80 D C 1.215 177.594 176.300 0.131 0.000 1.147 80 D CA 0.806 54.879 54.000 0.121 0.000 0.757 80 D CB -1.092 39.770 40.800 0.105 0.000 1.091 80 D HN 0.683 nan 8.370 nan 0.000 0.429 81 A N -0.228 122.678 122.820 0.144 0.000 1.908 81 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 81 A C 2.417 179.880 177.584 -0.201 0.000 1.181 81 A CA 1.649 53.645 52.037 -0.069 0.000 0.627 81 A CB -0.462 18.538 19.000 0.000 0.000 0.818 81 A HN 0.552 nan 8.150 nan 0.000 0.445 82 I N -1.082 119.444 120.570 -0.073 0.000 2.058 82 I HA -0.252 3.918 4.170 -0.000 0.000 0.235 82 I C 2.841 178.908 176.117 -0.084 0.000 1.053 82 I CA 1.719 62.977 61.300 -0.070 0.000 1.313 82 I CB -0.581 37.408 38.000 -0.018 0.000 1.039 82 I HN 0.397 nan 8.210 nan 0.000 0.396 83 S N 0.499 116.175 115.700 -0.040 0.000 2.370 83 S HA -0.197 4.273 4.470 -0.000 0.000 0.226 83 S C 2.093 176.668 174.600 -0.041 0.000 1.033 83 S CA 1.474 59.659 58.200 -0.026 0.000 1.011 83 S CB -0.129 63.073 63.200 0.005 0.000 0.852 83 S HN 0.243 nan 8.310 nan 0.000 0.457 84 K N 0.657 121.029 120.400 -0.046 0.000 2.062 84 K HA 0.092 4.412 4.320 -0.000 0.000 0.205 84 K C 2.078 178.597 176.600 -0.135 0.000 1.051 84 K CA 1.129 57.404 56.287 -0.020 0.000 0.941 84 K CB -0.532 32.069 32.500 0.168 0.000 0.719 84 K HN 0.477 nan 8.250 nan 0.000 0.440 85 I N 0.921 121.291 120.570 -0.333 0.000 2.493 85 I HA -0.204 3.966 4.170 -0.000 0.000 0.254 85 I C 2.611 178.618 176.117 -0.183 0.000 1.160 85 I CA 0.643 61.735 61.300 -0.347 0.000 1.445 85 I CB -0.149 37.550 38.000 -0.501 0.000 1.086 85 I HN 0.099 nan 8.210 nan 0.000 0.433 86 R N 1.165 121.584 120.500 -0.135 0.000 2.075 86 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 86 R C 2.310 178.577 176.300 -0.054 0.000 1.126 86 R CA 1.405 57.454 56.100 -0.084 0.000 0.963 86 R CB -0.294 29.972 30.300 -0.056 0.000 0.858 86 R HN 0.338 nan 8.270 nan 0.000 0.435 87 R N -0.077 120.396 120.500 -0.044 0.000 2.115 87 R HA -0.081 4.259 4.340 -0.000 0.000 0.226 87 R C 2.238 178.524 176.300 -0.023 0.000 1.100 87 R CA 0.697 56.785 56.100 -0.021 0.000 0.980 87 R CB -0.259 30.037 30.300 -0.006 0.000 0.875 87 R HN 0.040 nan 8.270 nan 0.000 0.445 88 L N 1.381 122.581 121.223 -0.038 0.000 1.994 88 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 88 L C 2.549 179.398 176.870 -0.035 0.000 1.071 88 L CA 1.768 56.587 54.840 -0.036 0.000 0.745 88 L CB -0.701 41.323 42.059 -0.059 0.000 0.892 88 L HN 0.200 nan 8.230 nan 0.000 0.431 89 Q N -0.616 119.155 119.800 -0.048 0.000 2.062 89 Q HA -0.167 4.173 4.340 -0.000 0.000 0.209 89 Q C 1.383 177.375 176.000 -0.013 0.000 0.996 89 Q CA 1.706 57.491 55.803 -0.030 0.000 0.859 89 Q CB -0.398 28.316 28.738 -0.040 0.000 0.920 89 Q HN 0.629 nan 8.270 nan 0.000 0.415 90 G N 0.960 109.753 108.800 -0.012 0.000 2.582 90 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.288 90 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.288 90 G C -0.257 174.646 174.900 0.004 0.000 1.247 90 G CA 0.477 45.575 45.100 -0.003 0.000 0.972 90 G HN 0.848 nan 8.290 nan 0.000 0.557 91 N N -1.772 116.929 118.700 0.003 0.000 2.825 91 N HA 0.523 5.263 4.740 -0.000 0.000 0.253 91 N C 0.980 176.489 175.510 -0.002 0.000 1.426 91 N CA -0.206 52.845 53.050 0.003 0.000 0.851 91 N CB 0.671 39.161 38.487 0.005 0.000 1.470 91 N HN 1.379 nan 8.380 nan 0.000 0.517 92 I N -2.204 118.362 120.570 -0.006 0.000 3.083 92 I HA 0.031 4.201 4.170 -0.000 0.000 0.273 92 I C -0.070 176.042 176.117 -0.009 0.000 1.297 92 I CA 0.945 62.239 61.300 -0.010 0.000 1.452 92 I CB -0.416 37.573 38.000 -0.018 0.000 1.078 92 I HN 0.377 nan 8.210 nan 0.000 0.484 93 L N 0.612 121.832 121.223 -0.006 0.000 2.640 93 L HA 0.245 4.585 4.340 -0.000 0.000 0.230 93 L C 0.306 177.174 176.870 -0.002 0.000 1.123 93 L CA 0.423 55.260 54.840 -0.005 0.000 0.900 93 L CB -0.075 41.982 42.059 -0.003 0.000 1.146 93 L HN 0.081 nan 8.230 nan 0.000 0.484 94 T N 0.828 115.380 114.554 -0.002 0.000 2.947 94 T HA 0.380 4.730 4.350 -0.000 0.000 0.337 94 T C -2.504 172.195 174.700 -0.002 0.000 1.139 94 T CA -1.420 60.679 62.100 -0.001 0.000 0.992 94 T CB 0.945 69.814 68.868 0.001 0.000 1.043 94 T HN -0.219 nan 8.240 nan 0.000 0.498 95 P HA 0.293 nan 4.420 nan 0.000 0.267 95 P C 1.204 178.503 177.300 -0.002 0.000 1.200 95 P CA 0.876 63.975 63.100 -0.002 0.000 0.772 95 P CB 0.432 32.131 31.700 -0.002 0.000 0.855 96 G N 0.563 109.362 108.800 -0.002 0.000 2.234 96 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.235 96 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.235 96 G C 0.355 175.254 174.900 -0.002 0.000 0.997 96 G CA 0.325 45.424 45.100 -0.002 0.000 0.623 96 G HN 0.862 nan 8.290 nan 0.000 0.514 97 T N -1.258 113.294 114.554 -0.003 0.000 2.936 97 T HA 0.740 5.090 4.350 -0.000 0.000 0.282 97 T C 1.708 176.405 174.700 -0.005 0.000 1.003 97 T CA -0.154 61.943 62.100 -0.005 0.000 1.005 97 T CB 1.706 70.571 68.868 -0.005 0.000 1.097 97 T HN 0.236 nan 8.240 nan 0.000 0.532 98 I N 0.381 120.947 120.570 -0.008 0.000 2.127 98 I HA -0.160 4.010 4.170 -0.000 0.000 0.241 98 I C 3.127 179.243 176.117 -0.000 0.000 1.075 98 I CA 1.427 62.724 61.300 -0.005 0.000 1.334 98 I CB -0.327 37.669 38.000 -0.007 0.000 1.040 98 I HN 0.666 nan 8.210 nan 0.000 0.405 99 R N 0.446 120.947 120.500 0.001 0.000 2.090 99 R HA -0.055 4.285 4.340 -0.000 0.000 0.228 99 R C 2.430 178.729 176.300 -0.002 0.000 1.110 99 R CA 1.230 57.332 56.100 0.003 0.000 0.973 99 R CB -0.605 29.699 30.300 0.007 0.000 0.869 99 R HN 0.456 nan 8.270 nan 0.000 0.440 100 G N 0.858 109.657 108.800 -0.002 0.000 2.432 100 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 100 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 100 G C 0.780 175.677 174.900 -0.004 0.000 1.135 100 G CA 0.970 46.068 45.100 -0.004 0.000 0.767 100 G HN 0.231 nan 8.290 nan 0.000 0.550 101 D N -0.274 120.124 120.400 -0.004 0.000 2.301 101 D HA 0.109 4.749 4.640 -0.000 0.000 0.206 101 D C 2.187 178.485 176.300 -0.004 0.000 0.979 101 D CA 0.462 54.460 54.000 -0.004 0.000 0.874 101 D CB 0.323 41.121 40.800 -0.004 0.000 0.968 101 D HN 0.378 nan 8.370 nan 0.000 0.510 102 L N -0.957 120.265 121.223 -0.003 0.000 3.039 102 L HA 0.457 4.797 4.340 -0.000 0.000 0.269 102 L C 0.492 177.361 176.870 -0.001 0.000 1.169 102 L CA -0.209 54.630 54.840 -0.002 0.000 0.986 102 L CB 0.799 42.858 42.059 -0.000 0.000 1.377 102 L HN -0.184 nan 8.230 nan 0.000 0.575 103 A N 0.159 122.977 122.820 -0.003 0.000 2.413 103 A HA 0.709 5.029 4.320 -0.000 0.000 0.307 103 A C -0.509 177.064 177.584 -0.018 0.000 1.087 103 A CA -0.271 51.761 52.037 -0.008 0.000 0.750 103 A CB 1.337 20.335 19.000 -0.003 0.000 1.296 103 A HN 0.056 nan 8.150 nan 0.000 0.423 104 N N 0.088 118.771 118.700 -0.029 0.000 2.547 104 N HA 0.252 4.992 4.740 -0.000 0.000 0.285 104 N C -1.633 173.847 175.510 -0.051 0.000 1.600 104 N CA -0.006 53.024 53.050 -0.034 0.000 0.872 104 N CB 0.521 38.992 38.487 -0.028 0.000 1.412 104 N HN 0.707 nan 8.380 nan 0.000 0.489 105 D N -0.779 119.581 120.400 -0.066 0.000 2.753 105 D HA 0.279 4.919 4.640 -0.000 0.000 0.224 105 D C 0.163 176.396 176.300 -0.112 0.000 1.213 105 D CA -0.571 53.370 54.000 -0.098 0.000 0.833 105 D CB 1.431 42.152 40.800 -0.133 0.000 1.607 105 D HN -0.014 nan 8.370 nan 0.000 0.463 106 I N 2.044 122.535 120.570 -0.132 0.000 2.876 106 I HA 0.088 4.258 4.170 -0.000 0.000 0.264 106 I C 1.692 177.684 176.117 -0.209 0.000 1.204 106 I CA 0.597 61.808 61.300 -0.149 0.000 1.485 106 I CB 0.214 38.128 38.000 -0.142 0.000 1.103 106 I HN 0.365 nan 8.210 nan 0.000 0.446 107 R N 0.841 121.192 120.500 -0.248 0.000 2.140 107 R HA 0.111 4.451 4.340 -0.000 0.000 0.200 107 R C 0.264 176.327 176.300 -0.395 0.000 1.069 107 R CA 0.085 55.991 56.100 -0.323 0.000 1.088 107 R CB 0.237 30.309 30.300 -0.380 0.000 1.012 107 R HN 0.181 nan 8.270 nan 0.000 0.500 108 E N 2.357 122.280 120.200 -0.462 0.000 1.936 108 E HA 0.055 4.405 4.350 -0.000 0.000 0.267 108 E C -0.909 175.628 176.600 -0.105 0.000 1.076 108 E CA -0.191 55.951 56.400 -0.431 0.000 0.870 108 E CB 0.682 30.095 29.700 -0.479 0.000 1.093 108 E HN 0.413 nan 8.360 nan 0.000 0.411 109 N N 3.866 122.579 118.700 0.022 0.000 2.377 109 N HA 0.100 4.840 4.740 -0.000 0.000 0.259 109 N C 0.624 176.192 175.510 0.096 0.000 1.332 109 N CA -0.366 52.710 53.050 0.043 0.000 0.877 109 N CB -0.038 38.459 38.487 0.016 0.000 1.299 109 N HN 0.470 nan 8.380 nan 0.000 0.501 110 L N -1.693 119.618 121.223 0.147 0.000 4.252 110 L HA -0.279 4.061 4.340 -0.000 0.000 0.370 110 L C 0.137 177.078 176.870 0.117 0.000 0.743 110 L CA 1.766 56.682 54.840 0.127 0.000 2.767 110 L CB -1.029 41.071 42.059 0.069 0.000 0.809 110 L HN 0.467 nan 8.230 nan 0.000 0.696 111 I N -1.064 119.575 120.570 0.115 0.000 2.692 111 I HA 0.411 4.581 4.170 -0.000 0.000 0.293 111 I C -0.872 175.338 176.117 0.155 0.000 1.200 111 I CA -0.585 60.780 61.300 0.109 0.000 1.036 111 I CB 2.052 40.088 38.000 0.060 0.000 1.258 111 I HN 0.168 nan 8.210 nan 0.000 0.421 112 H N 6.529 125.641 119.070 0.070 0.000 2.469 112 H HA 0.827 5.383 4.556 -0.000 0.000 0.342 112 H C -1.265 174.115 175.328 0.087 0.000 1.115 112 H CA -0.212 55.894 56.048 0.097 0.000 1.204 112 H CB 1.785 31.612 29.762 0.109 0.000 1.492 112 H HN 0.685 nan 8.280 nan 0.000 0.499 113 A N 3.544 125.972 122.820 -0.653 0.000 2.386 113 A HA 0.509 4.829 4.320 -0.000 0.000 0.311 113 A C -0.452 176.750 177.584 -0.637 0.000 1.068 113 A CA -0.797 50.916 52.037 -0.540 0.000 0.743 113 A CB 1.093 19.958 19.000 -0.225 0.000 1.258 113 A HN 0.801 nan 8.150 nan 0.000 0.429 114 S N 1.186 116.713 115.700 -0.289 0.000 2.558 114 S HA 0.132 4.602 4.470 -0.000 0.000 0.291 114 S C 0.467 175.045 174.600 -0.037 0.000 1.306 114 S CA 0.598 58.768 58.200 -0.050 0.000 1.056 114 S CB 0.426 63.651 63.200 0.041 0.000 0.836 114 S HN 0.782 nan 8.310 nan 0.000 0.504 115 D N -0.616 119.800 120.400 0.026 0.000 2.398 115 D HA 0.133 4.773 4.640 -0.000 0.000 0.210 115 D C 0.369 176.685 176.300 0.028 0.000 1.094 115 D CA -0.092 53.925 54.000 0.028 0.000 0.839 115 D CB 0.003 40.840 40.800 0.061 0.000 0.963 115 D HN 0.441 nan 8.370 nan 0.000 0.506 116 S N -1.369 114.349 115.700 0.029 0.000 2.587 116 S HA 0.242 4.712 4.470 -0.000 0.000 0.269 116 S C 0.390 175.007 174.600 0.028 0.000 1.154 116 S CA -0.796 57.420 58.200 0.027 0.000 0.824 116 S CB 1.439 64.656 63.200 0.029 0.000 1.118 116 S HN -0.130 nan 8.310 nan 0.000 0.462 117 E N 0.819 121.034 120.200 0.025 0.000 2.077 117 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 117 E C 0.774 177.391 176.600 0.029 0.000 0.989 117 E CA 1.727 58.144 56.400 0.027 0.000 0.800 117 E CB -0.220 29.495 29.700 0.024 0.000 0.746 117 E HN 0.640 nan 8.360 nan 0.000 0.452 118 D N 0.746 121.161 120.400 0.024 0.000 2.084 118 D HA -0.111 4.529 4.640 -0.000 0.000 0.194 118 D C 2.212 178.526 176.300 0.023 0.000 0.990 118 D CA 1.232 55.245 54.000 0.020 0.000 0.826 118 D CB -0.368 40.440 40.800 0.013 0.000 0.971 118 D HN 0.010 nan 8.370 nan 0.000 0.453 119 S N 1.470 117.185 115.700 0.026 0.000 2.368 119 S HA -0.245 4.225 4.470 -0.000 0.000 0.226 119 S C 2.225 176.855 174.600 0.049 0.000 1.044 119 S CA 1.597 59.816 58.200 0.031 0.000 1.062 119 S CB -0.523 62.709 63.200 0.054 0.000 0.931 119 S HN 0.415 nan 8.310 nan 0.000 0.440 120 A N 1.475 124.330 122.820 0.059 0.000 1.865 120 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 120 A C 2.433 180.069 177.584 0.087 0.000 1.191 120 A CA 1.920 54.005 52.037 0.080 0.000 0.623 120 A CB -1.186 17.850 19.000 0.061 0.000 0.826 120 A HN 0.346 nan 8.150 nan 0.000 0.444 121 V N 0.537 120.488 119.914 0.062 0.000 2.233 121 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 121 V C 2.325 178.455 176.094 0.061 0.000 1.050 121 V CA 2.335 64.671 62.300 0.059 0.000 1.010 121 V CB -0.968 30.879 31.823 0.039 0.000 0.637 121 V HN 0.567 nan 8.190 nan 0.000 0.444 122 D N -0.047 120.374 120.400 0.035 0.000 2.269 122 D HA -0.260 4.380 4.640 -0.000 0.000 0.191 122 D C 2.200 178.515 176.300 0.026 0.000 1.007 122 D CA 2.391 56.397 54.000 0.009 0.000 0.855 122 D CB -0.114 40.674 40.800 -0.020 0.000 0.979 122 D HN 0.637 nan 8.370 nan 0.000 0.452 123 E N -0.079 120.157 120.200 0.060 0.000 2.107 123 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 123 E C 2.459 179.274 176.600 0.358 0.000 0.982 123 E CA 0.227 56.718 56.400 0.151 0.000 0.809 123 E CB 0.020 29.811 29.700 0.151 0.000 0.756 123 E HN 0.394 nan 8.360 nan 0.000 0.459 124 I N 1.370 122.119 120.570 0.299 0.000 2.151 124 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 124 I C 2.303 178.610 176.117 0.317 0.000 1.080 124 I CA 1.173 62.688 61.300 0.359 0.000 1.339 124 I CB -0.499 37.640 38.000 0.231 0.000 1.039 124 I HN 0.071 nan 8.210 nan 0.000 0.409 125 S N 1.416 117.218 115.700 0.171 0.000 2.351 125 S HA -0.195 4.275 4.470 -0.000 0.000 0.220 125 S C 2.006 176.627 174.600 0.035 0.000 1.035 125 S CA 1.500 59.758 58.200 0.097 0.000 1.031 125 S CB -0.692 62.531 63.200 0.039 0.000 0.928 125 S HN 0.336 nan 8.310 nan 0.000 0.433 126 I N 0.005 120.538 120.570 -0.062 0.000 2.113 126 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 126 I C 2.344 178.247 176.117 -0.356 0.000 1.064 126 I CA 1.865 62.979 61.300 -0.310 0.000 1.320 126 I CB -0.401 37.269 38.000 -0.550 0.000 1.028 126 I HN 0.364 nan 8.210 nan 0.000 0.406 127 W N -0.960 120.353 121.300 0.022 0.000 2.630 127 W HA 0.109 4.769 4.660 -0.000 0.000 0.271 127 W C 0.770 177.077 176.519 -0.353 0.000 1.244 127 W CA -0.184 57.096 57.345 -0.109 0.000 1.353 127 W CB 0.063 29.464 29.460 -0.098 0.000 1.080 127 W HN -0.130 nan 8.180 nan 0.000 0.594 128 F N 0.730 120.870 119.950 0.316 0.000 2.542 128 F HA 0.361 4.888 4.527 -0.000 0.000 0.323 128 F C -2.135 173.737 175.800 0.120 0.000 1.411 128 F CA -2.246 55.875 58.000 0.202 0.000 1.124 128 F CB -0.657 38.445 39.000 0.170 0.000 1.331 128 F HN -0.379 nan 8.300 nan 0.000 0.560 129 P HA 0.000 nan 4.420 nan 0.000 0.216 129 P CA 0.000 63.174 63.100 0.123 0.000 0.800 129 P CB 0.000 31.737 31.700 0.062 0.000 0.726